N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 550716
• 分子式: C22H28ClN3O3S
• 平均质量: 449.99402
• 单一同位素质量: 449.15399045
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)CCc1scnc1C)Cl
• InChI: InChI=1S/C22H28ClN3O3S/c1-15-20(30-14-24-15)8-10-22(28)26-11-3-4-16(13-26)5-9-21(27)25-18-12-17(23)6-7-19(18)29-2/h6-7,12,14,16H,3-5,8-11,13H2,1-2H3,(H,25,27)
• InChIKey: IDHNTDFLFTUNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 摩尔折射率: 120.3465 cm^3
• 极化性: 45.822018 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.302462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.283151
• LogD (pH = 7.4): 3.2834752
• Log P: 3.2834845

Provided by Chembridge

• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.78